(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide

C19H18F3N5O3S2 — CID 135317441

IUPAC(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)C[C@@H](c2ccc(-c3cnn(C)c3)s2)NS1(=O)=O
InChIInChI=1S/C19H18F3N5O3S2/c1-26-9-10(8-23-26)16-3-4-17(31-16)14-7-15(27(2)32(29,30)25-14)19(28)24-11-5-12(20)18(22)13(21)6-11/h3-6,8-9,14-15,25H,7H2,1-2H3,(H,24,28)/t14-,15+/m0/s1
InChIKeyKRUOZASRVWZTFW-LSDHHAIUSA-N
MW485.51 g/mol
LogP2.78
Rot. Bonds4

About (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide

(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 135317441) has the molecular formula C19H18F3N5O3S2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
PubChem CID135317441
Molecular FormulaC19H18F3N5O3S2
Molecular Weight485.51 g/mol
Exact Mass485.08
IUPAC Name(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)C[C@@H](c2ccc(-c3cnn(C)c3)s2)NS1(=O)=O
InChIInChI=1S/C19H18F3N5O3S2/c1-26-9-10(8-23-26)16-3-4-17(31-16)14-7-15(27(2)32(29,30)25-14)19(28)24-11-5-12(20)18(22)13(21)6-11/h3-6,8-9,14-15,25H,7H2,1-2H3,(H,24,28)/t14-,15+/m0/s1
InChIKeyKRUOZASRVWZTFW-LSDHHAIUSA-N
XLogP2.78
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide (CID 135317441) is (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide is CN1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)C[C@@H](c2ccc(-c3cnn(C)c3)s2)NS1(=O)=O.
What is the InChIKey of (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is KRUOZASRVWZTFW-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H18F3N5O3S2/c1-26-9-10(8-23-26)16-3-4-17(31-16)14-7-15(27(2)32(29,30)25-14)19(28)24-11-5-12(20)18(22)13(21)6-11/h3-6,8-9,14-15,25H,7H2,1-2H3,(H,24,28)/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide?
(3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-methyl-5-[5-(1-methylpyrazol-4-yl)thiophen-2-yl]-1,1-dioxo-N-(3,4,5-trifluorophenyl)-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 135317441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).